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7RNO
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BU of 7rno by Molmil
Model of the Ac-6-FP/hpMR1/bB2m/TAPBPR complex from integrated docking, NMR and restrained MD
分子名称: Beta-2-microglobulin, Major histocompatibility complex class I-related gene protein, N-(6-formyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide, ...
著者McShan, A.C, Sgourakis, N.G.
登録日2021-07-29
公開日2022-05-11
最終更新日2022-08-10
実験手法SOLUTION NMR
主引用文献TAPBPR employs a ligand-independent docking mechanism to chaperone MR1 molecules.
Nat.Chem.Biol., 18, 2022
8T62
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BU of 8t62 by Molmil
Solution NMR structure of designed peptide BH21 (TMIEDPEAGHFHTSSA)
分子名称: Designed peptide BH21
著者McShan, A.C, Torres, M.P.
登録日2023-06-15
公開日2023-06-28
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Generative beta-hairpin design using a residue-based physicochemical property landscape.
Biophys.J., 2024
8T61
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BU of 8t61 by Molmil
Solution NMR structure of designed peptide BH33 (RHYYKFNSTGRHYHYY)
分子名称: Designed peptide BH33
著者McShan, A.C, Torres, M.P.
登録日2023-06-15
公開日2023-06-28
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Generative beta-hairpin design using a residue-based physicochemical property landscape.
Biophys.J., 2024
8T63
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BU of 8t63 by Molmil
Solution NMR structure of designed peptide PH1 (WHMWNTVPNAKQVIAA)
分子名称: Designed peptide PH1
著者McShan, A.C, Torres, M.P.
登録日2023-06-15
公開日2023-06-28
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Generative beta-hairpin design using a residue-based physicochemical property landscape.
Biophys.J., 2024
8TB1
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BU of 8tb1 by Molmil
Solution NMR structure of a RiPP proteusin precursor protein
分子名称: NHLP leader peptide family natural product, tumor homing peptide 1 (TH1) substrate chimera
著者McShan, A.C, Vinayak, A, Nguyen, N.A.
登録日2023-06-28
公開日2024-02-14
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Disordered regions in proteusin peptides guide post-translational modification by a flavin-dependent RiPP brominase.
Nat Commun, 15, 2024
8TV4
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BU of 8tv4 by Molmil
NMR structure of temporin L in solution
分子名称: Temporin-1Tl peptide
著者McShan, A.C, Jia, R, Halim, M.A.
登録日2023-08-17
公開日2023-09-06
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Antiviral peptides inhibiting the main protease of SARS-CoV-2 investigated by computational screening and in vitro protease assay.
J.Pept.Sci., 30, 2024
8TXS
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BU of 8txs by Molmil
Solution NMR structure of designed peptide BH26 (RGVTVPHNGESKDYSV)
分子名称: BH26 peptide
著者McShan, A.C, Torres, M.P.
登録日2023-08-24
公開日2023-09-06
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Generative beta-hairpin design using a residue-based physicochemical property landscape.
Biophys.J., 2024
6NPR
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BU of 6npr by Molmil
Crystal structure of H-2Dd with C84-C139 disulfide in complex with gp120 derived peptide P18-I10
分子名称: ARG-GLY-PRO-GLY-ARG-ALA-PHE-VAL-THR-ILE, Beta-2-microglobulin, H-2 class I histocompatibility antigen, ...
著者Toor, J, McShan, A.C, Tripathi, S.M, Sgourakis, N.G.
登録日2019-01-18
公開日2020-01-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Molecular determinants of chaperone interactions on MHC-I for folding and antigen repertoire selection.
Proc.Natl.Acad.Sci.USA, 116, 2019
6OSW
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BU of 6osw by Molmil
An order-to-disorder structural switch activates the FoxM1 transcription factor
分子名称: Forkhead box M1
著者Marceau, A.H, Rubin, S.M, Nerli, S, McShane, A.C, Sgourakis, N.G.
登録日2019-05-02
公開日2019-05-29
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献An order-to-disorder structural switch activates the FoxM1 transcription factor.
Elife, 8, 2019
9BVS
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BU of 9bvs by Molmil
NMR structure of TLP-1 in solution
分子名称: Temporin-1Tl
著者Jia, R, McShan, A.C.
登録日2024-05-20
公開日2024-06-05
実験手法SOLUTION NMR
主引用文献Design and Development of Temporin L Analogues to Inhibit the Main Protease of SARS-CoV-2
To Be Published
9BVU
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BU of 9bvu by Molmil
NMR structure of TLP-2 in solution
分子名称: Temporin-1Tl
著者Jia, R, McShan, A.C.
登録日2024-05-20
公開日2024-06-05
実験手法SOLUTION NMR
主引用文献Design and Development of Temporin L Analogues to Inhibit the Main Protease of SARS-CoV-2
To Be Published
9BVV
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BU of 9bvv by Molmil
NMR structure of TLP-3 in solution
分子名称: Temporin-1Tl
著者Jia, R, McShan, A.C.
登録日2024-05-20
公開日2024-06-05
実験手法SOLUTION NMR
主引用文献Design and Development of Temporin L Analogues to Inhibit the Main Protease of SARS-CoV-2
To Be Published
6MPP
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BU of 6mpp by Molmil
HLA-A*01:01 complex with NRAS Q61K peptide by NMR
分子名称: Beta-2-microglobulin, HLA class I histocompatibility antigen, A-1 alpha chain, ...
著者Flores-Solis, D, McShan, A.C, Sgourakis, N.G.
登録日2018-10-08
公開日2019-10-16
最終更新日2022-03-16
実験手法SOLUTION NMR
主引用文献MHC-I complex determined by NMR
To Be Published
6B9K
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BU of 6b9k by Molmil
Solution NMR Structure of Unbound P18-I10
分子名称: ARG-GLY-PRO-GLY-ARG-ALA-PHE-VAL-THR-ILE
著者Flores-Solis, D, McShan, A, Sgourakis, N.
登録日2017-10-10
公開日2018-07-25
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Peptide exchange on MHC-I by TAPBPR is driven by a negative allostery release cycle.
Nat. Chem. Biol., 14, 2018
6E5C
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BU of 6e5c by Molmil
Solution NMR structure of a de novo designed double-stranded beta-helix
分子名称: De novo beta protein
著者Marcos, E, Chidyausiku, T.M, McShan, A, Evangelidis, T, Nerli, S, Sgourakis, N, Tripsianes, K, Baker, D.
登録日2018-07-19
公開日2018-11-07
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献De novo design of a non-local beta-sheet protein with high stability and accuracy.
Nat. Struct. Mol. Biol., 25, 2018
5VZ5
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BU of 5vz5 by Molmil
Crystal structure of an anaplastic lymphoma kinase-derived neuroblastoma tumor antigen bound to the Human Major Histocompatibility Complex Class I molecule HLA-B*1501
分子名称: Beta-2-microglobulin, GLYCEROL, HLA class I histocompatibility antigen, ...
著者Toor, J, Rao, A.A, Salama, S, Tripathi, S, Haussler, D, Sgourakis, N.G.
登録日2017-05-26
公開日2018-03-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.5901 Å)
主引用文献A Recurrent Mutation in Anaplastic Lymphoma Kinase with Distinct Neoepitope Conformations.
Front Immunol, 9, 2018
5TXS
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BU of 5txs by Molmil
Crystal structure of an anaplastic lymphoma kinase-derived neuroblastoma tumor antigen bound to the Human Major Histocompatibility Complex Class I molecule HLA-B*1501
分子名称: Beta-2-microglobulin, HLA class I histocompatibility antigen, B-15 alpha chain, ...
著者Toor, J, Rao, A.A, Salama, S, Tripathi, S, Haussler, D, Sgourakis, N.G.
登録日2016-11-17
公開日2017-11-29
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.697 Å)
主引用文献A Recurrent Mutation in Anaplastic Lymphoma Kinase with Distinct Neoepitope Conformations.
Front Immunol, 9, 2018
7SKN
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BU of 7skn by Molmil
De novo synthetic protein DIG8-CC (tetragonal space group)
分子名称: De novo synthetic protein DIG8-CC
著者Mendes, S.R, Eckhard, U, Marcos, E, Gomis-Ruth, F.X.
登録日2021-10-21
公開日2022-10-12
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献De novo design of immunoglobulin-like domains
Nat Commun, 13, 2022
6AT9
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BU of 6at9 by Molmil
Crystal structure of an anaplastic lymphoma kinase-derived neuroblastoma tumor antigen bound to the Human Major Histocompatibility Complex Class I molecule HLA-A*0101
分子名称: ALK, Beta-2-microglobulin, HLA class I histocompatibility antigen, ...
著者Toor, J, Rao, A.A, Salama, S, Tripathi, S, Haussler, D, Sgourakis, N.G.
登録日2017-08-28
公開日2018-03-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.9503 Å)
主引用文献A Recurrent Mutation in Anaplastic Lymphoma Kinase with Distinct Neoepitope Conformations.
Front Immunol, 9, 2018
5IVX
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BU of 5ivx by Molmil
Crystal Structure of B4.2.3 T-Cell Receptor and H2-Dd P18-I10 Complex
分子名称: 1,2-ETHANEDIOL, Beta-2-microglobulin, H-2 class I histocompatibility antigen, ...
著者Natarajan, K, Jiang, J, Margulies, D.
登録日2016-03-21
公開日2017-03-29
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献An allosteric site in the T-cell receptor C beta domain plays a critical signalling role.
Nat Commun, 8, 2017
5IW1
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BU of 5iw1 by Molmil
Crystal Structure of B4.2.3 T-Cell Receptor
分子名称: T-CELL RECEPTOR ALPHA CHAIN, T-CELL RECEPTOR BETA CHAIN
著者Natarajan, K, Jiang, J, Margulies, D.
登録日2016-03-21
公開日2017-03-29
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (3.001 Å)
主引用文献An allosteric site in the T-cell receptor C beta domain plays a critical signalling role.
Nat Commun, 8, 2017
6N9H
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BU of 6n9h by Molmil
De novo designed homo-trimeric amantadine-binding protein
分子名称: (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine, SODIUM ION, amantadine-binding protein
著者Park, J, Baker, D.
登録日2018-12-03
公開日2019-12-18
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.039 Å)
主引用文献De novo design of a homo-trimeric amantadine-binding protein.
Elife, 8, 2019
6O0I
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BU of 6o0i by Molmil
NMR ensemble of computationally designed protein XAA
分子名称: Design construct XAA
著者Wei, K.Y, Moschidi, D, Nerli, S, Sgourakis, N, Baker, D.
登録日2019-02-16
公開日2020-04-22
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Computational design of closely related proteins that adopt two well-defined but structurally divergent folds.
Proc.Natl.Acad.Sci.USA, 117, 2020
6NAF
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BU of 6naf by Molmil
De novo designed homo-trimeric amantadine-binding protein
分子名称: (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine, SODIUM ION, amantadine-binding protein
著者Selvaraj, B, Park, J, Cuneo, M.J, Myles, D.A.A, Baker, D.
登録日2018-12-05
公開日2019-12-18
最終更新日2023-10-25
実験手法NEUTRON DIFFRACTION (1.923 Å), X-RAY DIFFRACTION
主引用文献De novo design of a homo-trimeric amantadine-binding protein.
Elife, 8, 2019
6NY8
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BU of 6ny8 by Molmil
Crystal structure of computationally designed protein XAA_GVDQ with calcium
分子名称: CALCIUM ION, CHLORIDE ION, Design construct XAA_GVDQ
著者Wei, K.Y, Bick, M.J.
登録日2019-02-11
公開日2020-04-22
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Computational design of closely related proteins that adopt two well-defined but structurally divergent folds.
Proc.Natl.Acad.Sci.USA, 117, 2020

 

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